X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1REQPDB ENTRY 1REQ

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.7448

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 120.13α = 90
b = 160.9β = 104.64
c = 88.5γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray95IMAGE PLATE AREA DETECTORMARRESEARCHMIRROR1995-09-01M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONELETTRA BEAMLINE 5.2RELETTRA5.2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.22099.80.1030.1035.34.31641813.540
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.22.3299.90.3790.3791.63.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1REQ2.220164053757099.90.2320.2220.277RANDOM38
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it4.5
p_scbond_it3.3
p_mcangle_it3.2
p_mcbond_it2.2
p_multtor_nbd0.178
p_chiral_restr0.147
p_singtor_nbd0.129
p_xyhbond_nbd0.125
p_planar_d0.049
p_angle_d0.043
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it4.5
p_scbond_it3.3
p_mcangle_it3.2
p_mcbond_it2.2
p_multtor_nbd0.178
p_chiral_restr0.147
p_singtor_nbd0.129
p_xyhbond_nbd0.125
p_planar_d0.049
p_angle_d0.043
p_bond_d0.012
p_plane_restr0.004
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms20586
Nucleic Acid Atoms
Solvent Atoms1286
Heterogen Atoms462

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling